[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone

C32H30F2N6O3S — CID 164830139

About [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone

[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone (PubChem CID 164830139) has the molecular formula C32H30F2N6O3S and a molecular weight of 616.69 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone
• PubChem CID: 164830139
• Molecular Formula: C32H30F2N6O3S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.21
• IUPAC Name: [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone
• SMILES: O=C(c1cc(C(=O)N2CCCC(F)(F)C2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1
• InChI: InChI=1S/C32H30F2N6O3S/c33-32(34)11-3-13-39(20-32)30(41)24-18-27(31(42)38-15-9-21(10-16-38)40-14-4-12-35-40)36-25-8-7-22(17-23(24)25)43-19-29-37-26-5-1-2-6-28(26)44-29/h1-2,4-8,12,14,17-18,21H,3,9-11,13,15-16,19-20H2
• InChIKey: CKZVTAUAQNDQLM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone?

The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone (CID 164830139) is [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone.

What is the SMILES notation for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone?

The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone is O=C(c1cc(C(=O)N2CCCC(F)(F)C2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCC(n2cccn2)CC1.

What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone?

The InChIKey is CKZVTAUAQNDQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O3S/c33-32(34)11-3-13-39(20-32)30(41)24-18-27(31(42)38-15-9-21(10-16-38)40-14-4-12-35-40)36-25-8-7-22(17-23(24)25)43-19-29-37-26-5-1-2-6-28(26)44-29/h1-2,4-8,12,14,17-18,21H,3,9-11,13,15-16,19-20H2.

What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone?

[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone has a molecular weight of 616.69 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-(3,3-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 164830139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).